Use pymatgen-api to get symmetrized "CIF" file

[Guoqiang Lan]

Hi all,

 Is there any way to get the original symmetry "CIF" file using pymatgen-api?

 For some systems (i. e., CoO, mp-19079) in the material project database, the symmetries of the computed one are less than that of the symmetrized-CIF one. But the structure we can obtained from pymatgen-api is just the computed one, which is less symmetrized. How can I get the original symmetrized-CIF one using pymatgen-api?

Regards

Guoqiang

[Alireza Faghaninia]

How are you getting the structure? If I understood the question right, I think what you need can be obtained done by setting the final (after DFT optimization) to False see below:

pymatgen.MPRester.get_structure_by_material_id("mp-19079", final=False)

[Donny Winston]

You can obtain a structure and then use e.g. CifWriter(struct, symprec=0.1)) to produce a symmetrized CIF.

On Wednesday, September 21, 2016 at 11:36:06 AM UTC-7, Guoqiang Lan wrote:

[Guoqiang Lan]

Thank you for your reply, Alireza.

Actually, I have already tried get_structure_by_material_id("mp-19079", final=False) before. But the structure I obtained had the same symmetry as the one obtained from get_structure_by_material_id("mp-19079", final=True). Both of the structures (R-3m) are not have the same symmetry as the one (Fm3m) obtained in the website by clicking "CIF-Sysmetrized" or "CIF-Primitive Cell". For now, I only found this kind of problems in the system with material ID "mp-19079" and "mp-19306".

Regards

Guoqiang
在 2016年9月21日星期三 UTC-4下午2:44:31，Alireza Faghaninia写道：

[Guoqiang Lan]

Thank you, Donny. This is the way to have the structure to have its symmetry back.

Regards

Guoqiang

在 2016年9月21日星期三 UTC-4下午3:08:01，Donny Winston写道：